Local reactivity descriptors from degenerate frontier molecular orbitals

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86 Citations (Scopus)

Abstract

Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting systems to understand their local reactivity, however under the frozen orbital approximation (FOA), it is defined from non-degenerate frontier molecular orbitals (FMOs). In this work, the degeneration is taken into account to propose approximated expressions to obtain the dual descriptor, nucleophilic and electrophilic Fukui functions in closed-shell systems. The proposed expressions have been tested on molecules presenting degenerate FMOs.

Original languageEnglish
Pages (from-to)310-322
Number of pages13
JournalChemical Physics Letters
Volume478
Issue number4-6
DOIs
Publication statusPublished - 27 Aug 2009

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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